potassium 3-sulfo-5-(3-undecylphenoxy)phenolate

C23H31KO5S — CID 101295720

IUPACpotassium 3-sulfo-5-(3-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1cccc(Oc2cc([O-])cc(S(=O)(=O)O)c2)c1.[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-21(15-19)28-22-16-20(24)17-23(18-22)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyCNEUAUWYRXTVMI-UHFFFAOYSA-M
MW458.66 g/mol
LogP2.88
Rot. Bonds13

About potassium 3-sulfo-5-(3-undecylphenoxy)phenolate

potassium 3-sulfo-5-(3-undecylphenoxy)phenolate (PubChem CID 101295720) has the molecular formula C23H31KO5S and a molecular weight of 458.66 g/mol. Its IUPAC name is potassium 3-sulfo-5-(3-undecylphenoxy)phenolate.

Molecular Properties

Compound Namepotassium 3-sulfo-5-(3-undecylphenoxy)phenolate
PubChem CID101295720
Molecular FormulaC23H31KO5S
Molecular Weight458.66 g/mol
Exact Mass458.15
IUPAC Namepotassium 3-sulfo-5-(3-undecylphenoxy)phenolate
SMILESCCCCCCCCCCCc1cccc(Oc2cc([O-])cc(S(=O)(=O)O)c2)c1.[K+]
InChIInChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-21(15-19)28-22-16-20(24)17-23(18-22)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1
InChIKeyCNEUAUWYRXTVMI-UHFFFAOYSA-M
XLogP2.88
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.66
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium 3-(3-heptyl-5-sulfophenoxy)phenolate
CID 101291966
sodium 3-decyl-5-(3-sulfophenoxy)phenolate
CID 101295137
sodium 3-(4-octylphenoxy)-5-sulfophenolate
CID 101293868
potassium 2-(3-dodecylphenoxy)-5-sulfophenolate
CID 101296206
potassium 5-sulfo-2-(3-tridecylphenoxy)phenolate
CID 101296684
3-(3-hydroxyphenoxy)-5-nonylbenzenesulfonic acid
CID 101294227
sodium 4-(3-octylphenoxy)-2-sulfophenolate
CID 101293860
sodium 2-sulfo-4-(3-tridecylphenoxy)phenolate
CID 101296511
calcium;3-decyl-5-(3-hydroxyphenoxy)benzenesulfonic acid;3-decyl-5-(3-oxidophenoxy)benzenesulfonate
CID 101295330
calcium;3-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid;3-(3-dodecyl-5-oxidophenoxy)benzenesulfonate
CID 101296348
calcium;3-(3-hydroxyphenoxy)-5-tetradecylbenzenesulfonic acid;3-(3-oxidophenoxy)-5-tetradecylbenzenesulfonate
CID 101297248
sodium 4-(3-decyl-5-sulfophenoxy)phenolate
CID 101295021

Frequently Asked Questions

What is the IUPAC name of potassium 3-sulfo-5-(3-undecylphenoxy)phenolate?
The IUPAC name of potassium 3-sulfo-5-(3-undecylphenoxy)phenolate (CID 101295720) is potassium 3-sulfo-5-(3-undecylphenoxy)phenolate.
What is the SMILES notation for potassium 3-sulfo-5-(3-undecylphenoxy)phenolate?
The canonical SMILES for potassium 3-sulfo-5-(3-undecylphenoxy)phenolate is CCCCCCCCCCCc1cccc(Oc2cc([O-])cc(S(=O)(=O)O)c2)c1.[K+].
What is the InChIKey of potassium 3-sulfo-5-(3-undecylphenoxy)phenolate?
The InChIKey is CNEUAUWYRXTVMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O5S.K/c1-2-3-4-5-6-7-8-9-10-12-19-13-11-14-21(15-19)28-22-16-20(24)17-23(18-22)29(25,26)27;/h11,13-18,24H,2-10,12H2,1H3,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 3-sulfo-5-(3-undecylphenoxy)phenolate?
potassium 3-sulfo-5-(3-undecylphenoxy)phenolate has a molecular weight of 458.66 g/mol, XLogP of 2.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-sulfo-5-(3-undecylphenoxy)phenolate is sourced from PubChem (CID 101295720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).